GENERAL INFO

Title: 000049184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1162.21438451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5547 2.8732 -1.1583 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5136 -110.9408 -117.7876 4.3676 7.0391 1.8627

JOB |

Energies

Energy Value Units
SCF Done: -1162.21417548 Eh
Zero-point correction 0.283854 Eh
Thermal correction to Energy 0.303058 Eh
Thermal correction to Enthalpy 0.304002 Eh
Thermal correction to Gibbs Free Energy 0.235541 Eh
Sum of electronic and zero-point Energies -1161.930322 Eh
Sum of electronic and thermal Energies -1161.911118 Eh
Sum of electronic and thermal Enthalpies -1161.910173 Eh
Sum of electronic and thermal Free Energies -1161.978634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2529 -2.6012 -1.2507 3.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9036 -114.1982 -118.8366 3.4826 -5.3232 0.8771

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